이름: methyl 4-cyano-2-hydroxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILES:
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C#N)c(C)c1OMolecular Processing
Molecular formula
C16H20BNO5
Molecular weight
317.15
Exact mass
317.1435
XLogP
1.66
TPSA
88.78
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
23
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
84.61
Supplementary Information
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